2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride

C14H16BrClN4O2 — CID 22662352

IUPAC2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(N)ccc1N.Cl
InChIInChI=1S/C14H15BrN4O2.ClH/c1-8(11-7-10(16)3-4-12(11)17)18-13-5-2-9(15)6-14(13)19(20)21;/h2-8,18H,16-17H2,1H3;1H
InChIKeyGGPWNMOJMCRVTE-UHFFFAOYSA-N
MW387.67 g/mol
LogP4.12
Rot. Bonds4

About 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride

2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride (PubChem CID 22662352) has the molecular formula C14H16BrClN4O2 and a molecular weight of 387.67 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
PubChem CID22662352
Molecular FormulaC14H16BrClN4O2
Molecular Weight387.67 g/mol
Exact Mass386.01
IUPAC Name2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(N)ccc1N.Cl
InChIInChI=1S/C14H15BrN4O2.ClH/c1-8(11-7-10(16)3-4-12(11)17)18-13-5-2-9(15)6-14(13)19(20)21;/h2-8,18H,16-17H2,1H3;1H
InChIKeyGGPWNMOJMCRVTE-UHFFFAOYSA-N
XLogP4.12
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662399
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662253
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
CID 82775828
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride (CID 22662352) is 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride is CC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(N)ccc1N.Cl.
What is the InChIKey of 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The InChIKey is GGPWNMOJMCRVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2.ClH/c1-8(11-7-10(16)3-4-12(11)17)18-13-5-2-9(15)6-14(13)19(20)21;/h2-8,18H,16-17H2,1H3;1H.
What are the key properties of 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride has a molecular weight of 387.67 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 22662352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).